N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-METHANESULFONAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key GAGINRGEOSSTNI-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CNS(=O)(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C25H28N6O3S/c1-3-4-7-21-15-14-20(16-26-35(2,33)34)25(32)31(21)17-18-10-12-19(13-11-18)22-8-5-6-9-23(22)24-27-29-30-28-24/h5-6,8-15,26H,3-4,7,16-17H2,1-2H3,(H,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N6O3S
Molecular Weight 492.59
AlogP 3.28
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 129.32
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- 2.2-454569193.58 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 2.2-454569193.58 - - -

Cross References

Resources Reference
ChEMBL CHEMBL350046
PubChem 44374000
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